About 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide
3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide (PubChem CID 91602465) has the molecular formula C31H26F3N3O4
and a molecular weight of 561.56 g/mol. Its IUPAC name is 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide.
Molecular Properties
| Compound Name | 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide |
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| PubChem CID | 91602465 |
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| Molecular Formula | C31H26F3N3O4 |
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| Molecular Weight | 561.56 g/mol |
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| Exact Mass | 561.19 |
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| IUPAC Name | 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide |
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| SMILES | COC(Oc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(C)cc2C)cc1)c1cccc(C(N)=O)c1 |
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| InChI | InChI=1S/C31H26F3N3O4/c1-18-7-8-23(19(2)13-18)17-37-27(15-26(31(32,33)34)25(16-35)29(37)39)20-9-11-24(12-10-20)41-30(40-3)22-6-4-5-21(14-22)28(36)38/h4-15,30H,17H2,1-3H3,(H2,36,38) |
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| InChIKey | QNCSXFPVSZXTJO-UHFFFAOYSA-N |
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| XLogP | 5.89 |
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| TPSA | 107.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.56 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide?
The IUPAC name of 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide (CID 91602465) is 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide.
What is the SMILES notation for 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide?
The canonical SMILES for 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide is COC(Oc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(C)cc2C)cc1)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide?
The InChIKey is QNCSXFPVSZXTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O4/c1-18-7-8-23(19(2)13-18)17-37-27(15-26(31(32,33)34)25(16-35)29(37)39)20-9-11-24(12-10-20)41-30(40-3)22-6-4-5-21(14-22)28(36)38/h4-15,30H,17H2,1-3H3,(H2,36,38).
What are the key properties of 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide?
3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide has a molecular weight of 561.56 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-methoxymethyl]benzamide is sourced from PubChem (CID 91602465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).